(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H14F3N3O4 — CID 46266155

IUPAC(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C18H14F3N3O4/c1-10-3-5-11(6-4-10)13-7-14(18(19,20)21)24-16(23-13)12(8-22-24)17(26)28-9-15(25)27-2/h3-8H,9H2,1-2H3
InChIKeyIPKQUTAPSDCKDK-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.05
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 46266155) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID46266155
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C18H14F3N3O4/c1-10-3-5-11(6-4-10)13-7-14(18(19,20)21)24-16(23-13)12(8-22-24)17(26)28-9-15(25)27-2/h3-8H,9H2,1-2H3
InChIKeyIPKQUTAPSDCKDK-UHFFFAOYSA-N
XLogP3.05
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 46266155) is (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12.
What is the InChIKey of (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is IPKQUTAPSDCKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-10-3-5-11(6-4-10)13-7-14(18(19,20)21)24-16(23-13)12(8-22-24)17(26)28-9-15(25)27-2/h3-8H,9H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 393.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 46266155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).